PC-Compounds ::= { { id { id cid 8321743 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, element { cl, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 21, 14, 15, 8, 10, 13, 26, 14, 16, 17, 18, 19, 20, 15, 46, 47, 9, 27, 28, 11, 15, 29, 12, 30, 31, 12, 32, 33, 34, 35, 14, 36, 37, 18, 38, 39, 19, 40, 41, 42, 43, 44, 45, 21, 22, 23, 24, 48, 25, 49, 25, 50, 51 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 8, top 15, bottom 11, below 29, parity counterclockwise, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 52492, 10, -4 }, { -17469, 10, -4 }, { -48578, 10, -4 }, { -3269, 10, -3 }, { 2209, 10, -4 }, { 27885, 10, -4 }, { -56692, 10, -4 }, { -30301, 10, -4 }, { -4351, 10, -3 }, { -41475, 10, -4 }, { -53447, 10, -4 }, { -54941, 10, -4 }, { -19738, 10, -4 }, { -11642, 10, -4 }, { -49783, 10, -4 }, { 10844, 10, -4 }, { 9484, 10, -4 }, { 20781, 10, -4 }, { 19435, 10, -4 }, { 4031, 10, -3 }, { 52524, 10, -4 }, { 4108, 10, -3 }, { 64757, 10, -4 }, { 53314, 10, -4 }, { 65151, 10, -4 }, { -3767, 10, -3 }, { -24175, 10, -4 }, { -24753, 10, -4 }, { -41173, 10, -4 }, { -3631, 10, -3 }, { -42693, 10, -4 }, { -49928, 10, -4 }, { -63295, 10, -4 }, { -60136, 10, -4 }, { -61243, 10, -4 }, { -14923, 10, -4 }, { -22108, 10, -4 }, { 4949, 10, -4 }, { 16159, 10, -4 }, { 14948, 10, -4 }, { 307, 10, -3 }, { 27821, 10, -4 }, { 15502, 10, -4 }, { 14021, 10, -4 }, { 25604, 10, -4 }, { -57574, 10, -4 }, { -61301, 10, -4 }, { 31979, 10, -4 }, { 74074, 10, -4 }, { 53622, 10, -4 }, { 74675, 10, -4 } }, y { { -19476, 10, -4 }, { -13392, 10, -4 }, { -1521, 10, -4 }, { -6745, 10, -4 }, { -14134, 10, -4 }, { -2592, 10, -4 }, { 19851, 10, -4 }, { 747, 10, -3 }, { 14645, 10, -4 }, { -7468, 10, -4 }, { 13266, 10, -4 }, { -115, 10, -3 }, { -14132, 10, -4 }, { -13857, 10, -4 }, { 10009, 10, -4 }, { -13877, 10, -4 }, { -14936, 10, -4 }, { -2312, 10, -4 }, { -3401, 10, -4 }, { 3809, 10, -4 }, { -2806, 10, -4 }, { 17466, 10, -4 }, { 385, 10, -3 }, { 2412, 10, -3 }, { 17312, 10, -4 }, { -11609, 10, -4 }, { 7545, 10, -4 }, { 12477, 10, -4 }, { 25316, 10, -4 }, { -2284, 10, -4 }, { -18043, 10, -4 }, { 19378, 10, -4 }, { 17184, 10, -4 }, { -7072, 10, -4 }, { -1374, 10, -4 }, { -901, 10, -3 }, { -2449, 10, -3 }, { -13059, 10, -4 }, { -23465, 10, -4 }, { -24456, 10, -4 }, { -15343, 10, -4 }, { -3079, 10, -4 }, { 7259, 10, -4 }, { 6051, 10, -4 }, { -5003, 10, -4 }, { 29302, 10, -4 }, { 17907, 10, -4 }, { 2301, 10, -3 }, { -1308, 10, -4 }, { 34607, 10, -4 }, { 22497, 10, -4 } }, z { { -6517, 10, -4 }, { -14125, 10, -4 }, { -16691, 10, -4 }, { 7411, 10, -4 }, { -1828, 10, -4 }, { 114, 10, -4 }, { -19294, 10, -4 }, { 2847, 10, -4 }, { 207, 10, -4 }, { 19651, 10, -4 }, { 11741, 10, -4 }, { 16525, 10, -4 }, { 9454, 10, -4 }, { -3262, 10, -4 }, { -12628, 10, -4 }, { -13606, 10, -4 }, { 10852, 10, -4 }, { -12773, 10, -4 }, { 12107, 10, -4 }, { 829, 10, -4 }, { -1987, 10, -4 }, { 4476, 10, -4 }, { -1199, 10, -4 }, { 5266, 10, -4 }, { 2429, 10, -4 }, { -171, 10, -4 }, { -6194, 10, -4 }, { 10874, 10, -4 }, { -977, 10, -4 }, { 27805, 10, -4 }, { 22216, 10, -4 }, { 20153, 10, -4 }, { 893, 10, -3 }, { 8894, 10, -4 }, { 2549, 10, -3 }, { 17772, 10, -4 }, { 12057, 10, -4 }, { -22791, 10, -4 }, { -1394, 10, -3 }, { 10656, 10, -4 }, { 19635, 10, -4 }, { -21146, 10, -4 }, { -13738, 10, -4 }, { 13406, 10, -4 }, { 21032, 10, -4 }, { -15699, 10, -4 }, { -28121, 10, -4 }, { 6684, 10, -4 }, { -3379, 10, -4 }, { 8077, 10, -4 }, { 3041, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "007EFACF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 756901, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45671, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 17604151514482073424", "10319926 262 17385735698524625571", "10554248 39 17632303354665424956", "10763959 59 18335419063038443172", "11089746 13 18413101758605790102", "12403259 118 17168148953147553469", "12596602 18 16226048924795337980", "12633257 1 14779270829766899760", "13103583 49 13984666940653791865", "13402501 40 18412829087880117464", "13878862 14 18200579346802070508", "13941219 33 8142095294725769309", "14251751 18 11239990183372606833", "15183329 4 17775283855025408036", "15188451 53 15936978560572512539", "15238133 3 17022912224271895444", "17780758 139 13118001098232211717", "17870717 6 12463573959333930369", "19377110 9 13479133501889151102", "20281389 69 18408044026387096408", "21033648 29 17676491601593605501", "21033650 10 13757815692868704258", "22393880 68 13470685919271105811", "23081809 10 16917069936526603474", "23198884 109 16630528444594777097", "23379529 103 12534473849053302389", "23559900 14 17460325347767418711", "23569914 2 17834628955574483256", "2838139 119 18131070432979743536", "2916195 48 18335985350043796666", "329604 57 11025794314976296362", "465052 167 12973604461039003146", "5104073 3 16950556649724240889", "59755656 520 18201723955423255375", "8272917 22 18202012036528873558" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4847, 10, -1 }, { 1778, 10, -2 }, { 216, 10, -2 }, { 163, 10, -2 }, { 416, 10, -2 }, { 49, 10, -2 }, { -2, 10, -1 }, { 954, 10, -2 }, { -1, 10, -2 }, { 151, 10, -2 }, { -15, 10, -2 }, { -29, 10, -1 }, { -8, 10, -2 }, { 173, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 999642, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2766, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 44, 15, 110, 192, 200, 113, 128, 12, 237, 96, 7, 205, 23, 41, 171, 196, 148, 215, 62, 146, 56, 11, 152, 234, 241, 191, 167, 100, 233, 78, 40, 82, 13, 225, 60, 143, 182, 214, 149, 22, 107, 3, 216, 133, 59, 38, 70, 103, 236, 211, 238, 127, 185, 179, 102, 4, 66, 226, 71, 20, 206, 109, 73, 81, 154, 121, 231, 144, 184, 220, 108, 125, 111, 204, 219, 68, 119, 209, 202, 176, 77, 150, 64, 164, 229, 175, 30, 28, 112, 36, 240, 53, 84, 105, 24, 166, 35, 190, 98, 31, 177, 232, 32, 5, 178, 90, 9, 43, 183, 83, 6, 58, 203, 188, 89, 158, 8, 210, 115, 27, 52, 14, 88, 79, 65, 47, 137, 106, 201, 235, 99, 207, 76, 124, 223, 67, 61, 145, 165, 136, 161, 120, 45, 129, 49, 25, 131, 170, 97, 21, 75, 156, 92, 132, 168, 160, 86, 228, 155, 162, 10, 122, 140, 34, 134, 39, 173, 17, 227, 50, 224, 135, 74, 16, 130, 37, 87, 169, 187, 193, 189, 117, 208, 123, 118, 139, 116, 197, 69, 163, 221, 151, 91, 80, 57, 63, 104, 147, 213, 218, 51, 48, 101, 93, 46, 19, 186, 217, 126, 198, 181, 54, 95, 114, 153, 72, 85, 55, 33, 199, 94, 195, 18, 141, 42, 212, 159, 239, 230, 180, 26, 194, 142, 138, 172, 2, 29, 174, 157, 222 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.18", "10 0.5", "13 0.56", "14 0.57", "15 0.57", "16 0.3", "17 0.3", "18 0.37", "19 0.37", "2 -0.57", "20 0.1", "21 0.18", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.45", "3 -0.57", "4 -0.96", "46 0.37", "47 0.37", "48 0.15", "49 0.15", "5 -0.66", "50 0.15", "51 0.15", "6 -0.84", "7 -0.8", "8 0.5", "9 0.06" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 74, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 6 cation", "1 7 donor", "6 20 21 22 23 24 25 rings", "6 4 8 9 10 11 12 rings", "6 5 6 16 17 18 19 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }